[
  {
    "molid": "mol15260",
    "smiles": "COc1ccc(O)c(CNC(CO)C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)[O-])c1",
        "std_free_energy": -11.804058074951172,
        "relative_population": 0.9999130358696505
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)O)c1",
        "std_free_energy": -1.2561951875686646,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1",
        "std_free_energy": -5.220335960388184,
        "relative_population": 0.09333496066271176
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1",
        "std_free_energy": -7.49376106262207,
        "relative_population": 0.9065261275739434
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc([O-])c(CN[C@@H](CO)C(=O)[O-])c1",
        "std_free_energy": 2.0494279861450195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]